GENERAL INFO

Title: 000063822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.023080490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6961 -0.9675 1.2085 1.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0336 -105.7696 -103.5592 5.2004 -13.7329 -2.8177

JOB |

Energies

Energy Value Units
SCF Done: -818.023080320 Eh
Zero-point correction 0.265636 Eh
Thermal correction to Energy 0.280569 Eh
Thermal correction to Enthalpy 0.281513 Eh
Thermal correction to Gibbs Free Energy 0.222024 Eh
Sum of electronic and zero-point Energies -817.757444 Eh
Sum of electronic and thermal Energies -817.742511 Eh
Sum of electronic and thermal Enthalpies -817.741567 Eh
Sum of electronic and thermal Free Energies -817.801056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6771 1.3907 -0.6996 1.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5771 -103.7037 -105.8096 -10.0775 10.3269 -2.6031

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